KEGG   COMPOUND: C17661
Entry
C17661                      Compound                               
Name
Isodeoxycholate;
Isodeoxycholic acid;
7alpha,12alpha-Dihydroxy-5beta-cholanic acid;
7alpha,12alpha-Dihydroxycholanoic acid
Formula
C24H40O4
Exact mass
392.2927
Mol weight
392.572
Structure
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C17661  Isodeoxycholate
Other DBs
CAS: 566-17-6
PubChem: 96024004
ChEBI: 81256
LIPIDMAPS: LMST04010049
NIKKAJI: J363.678J
LinkDB
KCF data

ATOM        28
            1   C1x C    21.0049  -20.3792
            2   C1x C    21.0049  -21.7838
            3   C1x C    22.1988  -22.4860
            4   C1y C    23.3925  -21.7838
            5   C1z C    23.3925  -20.3792
            6   C1x C    22.1988  -19.7472
            7   C1x C    24.5864  -22.4860
            8   C1y C    25.7100  -21.7838
            9   C1y C    25.7100  -20.3792
            10  C1y C    24.5864  -19.7472
            11  C1y C    26.9038  -19.7472
            12  C1z C    26.9038  -18.3427
            13  C1y C    25.7100  -17.6404
            14  C1x C    24.5864  -18.3427
            15  C1x C    29.2213  -19.7472
            16  C1x C    29.2213  -18.3427
            17  C1y C    28.0977  -17.6404
            18  C1c C    28.0977  -16.3763
            19  C1a C    27.0448  -14.9022
            20  C1b C    29.2213  -15.6741
            21  C1b C    30.4151  -16.3763
            22  C6a C    31.6090  -15.6741
            23  O6a O    32.7326  -16.3763
            24  C1a C    23.3925  -19.0449
            25  C1a C    26.9038  -17.0084
            26  O6a O    31.6090  -14.3398
            27  O1a O    26.9038  -22.4860
            28  O1a O    25.6912  -16.2360
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1
            22   18  19 1 #Down
            23   18  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27    5  24 1 #Up
            28   12  25 1 #Up
            29   22  26 2
            30    8  27 1 #Down
            31   13  28 1 #Down

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